Basic information
- CAS
499-54-7- Standard SMILES
CC1CCC(C(C)C)OC(=O)C1- InChIKey
GGAXPLCKKANQED-UHFFFAOYSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Overview
7-isopropyl-4-methyloxepan-2-one is an -lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively.
Names & identifiers
- Preferred name
- 6-Hydroxy-3,7-dimethyloctanoic acid lactone
- IUPAC
- 4-methyl-7-propan-2-yloxepan-2-one
- English name
- 7-isopropyl-4-methyloxepan-2-one
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
Menthone lactone7-Isopropyl-4-methyloxepan-2-one499-54-73,7-Dimethyl-6-octanolide4-Methyl-7-isopropyl-2-oxepanone2-OXEPANONE, 4-METHYL-7-(1-METHYLETHYL)-4-methyl-7-propan-2-yloxepan-2-one6-Hydroxy-3,7-dimethyloctanoic acid lactone3-Methyl-6-isopropyl-6-hexanolideFEMA No. 33554-Methyl-7-(1-methylethyl)-2-oxepanone4-methyl-7-(propan-2-yl)oxepan-2-one
Show more names
7-Isopropyl-4-methyloxepan-2-on4-methyl-7-propan-2-yl-oxepan-2-one7-isopropyl-4-methyloxepan-2-one USP/EP/BP
6-Hydroxy-3,7-dimethylcaprylic acid epsilon-lactoneEINECS 207-882-830YQY8O31P4-methyl-7-(1-methylethyl)oxepan-2-oneCHEBI:50243DTXSID708620517-(1-METHYLETHYL)-4-METHYL-2-OXEPANONE6-HYDROXY-3,7-DIMETHYLCAPRYLIC ACID EPSILON-LAC
Database identifiers
- CAS
499-54-7、68330-67-6- PubChem CID
- 62349
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 163
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.966-0.973
Flavoring AgentsEU Flavoring substances
Solubility
very soluble in water and soluble in alcohol
(in ethanol)
Boiling Point247.00 to 248.00 °C. @ 760.00 mm Hg
Refractive Index1.457-1.461
Physical Descriptioncolourless, low-melting solid with a maple syrup or brown sugar odour
Physicochemical properties
- Boiling point
- 248.3 · 248.3±8.0 °C(Predicted)
- Density
- 0.926 · 0.926±0.06 g/cm3(Predicted)
- FEMA
- 3355 · 3355 | 6-HYDROXY-3,7-DIMETHYLOCTANOIC ACID LACTONE
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Oxepanone, 4-methyl-7-(1-methylethyl)-
2-Oxepanone, 4-methyl-7-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Oxepanone, 4-methyl-7-(1-methylethyl)-: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Oxepanone, 4-methyl-7-(1-methylethyl)-: INACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers3 total
云南苏理生物医药科技有限公司0871-68355600 18787766125 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Additional notes
DefinitionChEBI: 7-isopropyl-4-methyloxepan-2-one is an epsilon-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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